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Search term: MF = 'C_{5}H_{7}F_{3}O'
ChemSpider 2D Image | 1,1,1-Trifluoro-4-penten-2-ol | C5H7F3O

1,1,1-Trifluoro-4-penten-2-ol

  • Molecular FormulaC5H7F3O
  • Average mass140.104 Da
  • Monoisotopic mass140.044907 Da
  • ChemSpider ID9084899

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,1-Trifluor-4-penten-2-ol [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-4-penten-2-ol [ACD/IUPAC Name]
1,1,1-Trifluoro-4-pentén-2-ol [French] [ACD/IUPAC Name]
1,1,1-Trifluoropent-4-en-2-ol
4-Penten-2-ol, 1,1,1-trifluoro- [ACD/Index Name]
5,5,5-Trifluoropent-1-en-4-ol
77342-37-1 [RN]
4-Penten-2-ol,1,1,1-trifluoro-
5,5,5-Trifluoropent-1-en-4-ol, 4-Hydroxy-5,5,5-trifluoropent-1-ene
5,5,5-Trifluoropent-1-en-4-ol; 4-Hydroxy-5,5,5-trifluoropent-1-ene
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 110.1±35.0 °C at 760 mmHg
    Vapour Pressure: 12.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 40.7±6.0 kJ/mol
    Flash Point: 56.8±17.0 °C
    Index of Refraction: 1.365
    Molar Refractivity: 26.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.60
    ACD/KOC (pH 5.5): 119.51
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.60
    ACD/KOC (pH 7.4): 119.51
    Polar Surface Area: 20 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 21.0±3.0 dyne/cm
    Molar Volume: 120.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.316e+004
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3649.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-005  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3192
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6084
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.93E+003 Pa (22 mm Hg)
  Log Koa (Koawin est  ): 4.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  4.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-008 
       Mackay model           :  8.18E-008 
       Octanol/air (Koa) model:  3.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1818 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.64
      Log Koc:  1.221 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.484 (BCF = 3.049)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.27  hours   (1.719 days)
    Half-Life from Model Lake :      549.4  hours   (22.89 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.631           6.52         1000       
   Water     40.9            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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